Program:	Orca 3.0.1 - RELEASE
Formula:	C 3 H 4 O 1
Calculation type:	Single point
Method:	TDDFT ( BP86 no TDA )

JOB |

Atomic coordinates

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C4	1.220527
C2	C3	1.311753
C2	H8	1.083159
C2	H7	1.082272
C3	C4	1.510096
C3	H6	1.083759
C4	H5	1.103661

Total SCF energy

	Value	Units
Total Energy	-191.99022063	Eh
Nuclear Repulsion	102.49688944	Eh
Electronic Energy	-294.48711007	Eh
One Electron Energy	-462.25493860	Eh
Two Electron Energy	167.76782854	Eh
Potential Energy	-383.20142250	Eh
Kinetic Energy	191.21120187	Eh
Virial Ratio	2.00407413

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.49224	-3.27720	1.21504
y	0.72394	-0.47777	0.24617
z	0.00000	0.00000	0.00000
μ [Debye]			3.15115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-191.99022063	Eh
Nuclear Repulsion	102.49688944	Eh

Report data

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